Algorithms for Macromolecular Modelling 2004

Skeel 0406516研究者和他的同事组织了一个关于大分子建模计算方法的国际多学科研讨会。 本次研讨会的目的是评估大分子模拟算法工具的发展现状。 分子模拟现在是研究大量化学过程的标准工具，从纳米技术的应用到生物分子结构和功能的识别和预测。 到目前为止，许多挑战已经在一个不完整的方式解决，有一个高质量的算法和支持高性能计算的数学理论的持续需求。 会议的主要议题是力的评估，集成，优化和采样算法;结构预测，反应路径，自由能分布和构象动力学的方法;力场和隐式溶剂的建模;和量子经典和经典弹性模型的多尺度技术。 最新成果的信息交流促进了研究进展，避免了重复努力，特别是因为很少有国际会议专门讨论这一主题。 更重要的是，它使化学和生命科学家意识到有价值的计算和数学技术;同时，它使数学科学家意识到问题的特殊性质，并使他们了解解决问题的方法。 会议日程，包括公开讨论的摘要和报告，可在网上查阅。 会议由主要专家的全体会议，初级和高级研究人员的平行会议，以及一个结构化的讨论会组成。 大多数受资助的人是初级研究人员或代表性不足的群体的成员。计算机模拟可以提供生物分子和其他大分子的几何形状和行为的信息，这些信息很难通过实验获得。 这些信息是生物技术、材料科学和纳米技术的核心。 然而，目前的计算方法往往消耗长达数周的计算机时间，往往是有限的可靠性。 为了考虑这些问题，研究者和他的同事于2004年8月18-21日在英国的莱斯特大学组织了一个多学科的国际研讨会“大分子模型的算法”。 该研讨会的目的是促进研究更快，更可靠的方法在仿真软件中的实现。 这是通过结合数学科学家的专业知识与化学和生命科学家的物理见解来实现的。 这个研讨会几乎是独一无二的，强调的是科学的需要和模拟软件的数学细节。 会议包括主要专家的全体会议，初级和高级研究人员的平行会议，以及一个结构化的讨论会。 该项目为美国参加研讨会的人员提供旅费;大多数受资助的人员是初级研究人员或未得到代表的团体成员。 讲习班的成果通过一个专门网站传播。 此外，特邀演讲者收集的科学文章将发表在SpringerVerlag的计算科学与工程（LNCSE）系列讲座笔记中。

Skeel0406516The investigator and his colleagues organize an international,multidisciplinary workshop on computational methods for macromolecularmodeling. The goal of this workshop is to assess the state of the artin the development of algorithmic tools for simulation of largemolecules. Molecular simulation is now a standard tool for studyingvast plethora of chemical processes ranging from applications innanotechnology to the identification and prediction of biomolecularstructure and function. To date, many challenges have been addressedin an incomplete manner, and there is a continuing demand for highquality algorithms and supporting mathematical theory for highperformance computations. The principal topics of the meeting arealgorithms for force evaluation, integration, optimization, andsampling; methods for structure prediction, reaction paths, freeenergy profiles and conformational dynamics; modeling of force fieldsand implicit solvents; and multiscale techniques for quantum-classicaland classical-elastic models. Exchange of information about thelatest results stimulates research progress and avoids duplicateefforts, especially because there are infrequent internationalmeetings devoted to this topic. Even more, it makes chemical and lifescientists aware of valuable computational and mathematicaltechniques; and at the same time, it makes mathematical scientistsaware of the specific nature of the problems and exposes them toinsights into their solution. The program for the meeting, includingabstracts and a report of the open discussion, is made available onthe web. The meeting consists of plenary talks by leading experts,parallel talks by junior and senior researchers, and a structureddiscussion session. Most of those supported by this grant are juniorresearchers or members of underrepresented groups. Computer simulations can provide information about the geometry andbehavior of biomolecules and other large molecules that is difficultto obtain experimentally. Such information is central tobiotechnology, materials science, and nanotechnology. However,current computational methods often consume up to weeks of computertime and are often of limited reliability. To consider these issues,the investigator and his colleagues organize the multidisciplinary,international workshop "Algorithms for Macromolecular Modelling" onAugust 18-21, 2004 at the University of Leicester in the UnitedKingdom. The purpose of the workshop is to stimulate research on theconstruction of yet faster and more reliable methods forimplementation in simulation software. This is best achieved bycombining the expertise of mathematical scientists with the physicalinsights of chemical and life scientists. This workshop is almostunique in the emphasis that is gives to both the needs of the scienceand the mathematical details of the simulation software. The meetingconsists of plenary talks by leading experts, parallel talks by juniorand senior researchers, and a structured discussion session. Thisproject supports travel for United States participants in theworkshop; most of those supported are junior researchers or members ofunderrepresented groups. The results of the workshop are disseminatedthrough a dedicated website. In addition, the collected scientificarticles by the invited speakers will be published in SpringerVerlag's Lecture Notes series in Computational Science and Engineering(LNCSE).